v0.3.5

What's Changed

• on the fly data loading by @davkovacs in #73
• On the fly dataloading by @davkovacs in #81
• Make matscipy default neighbour list by @ilyes319 in #64
• Multi gpu by @ilyes319 in #99
• Slight modification to HDF5Dataset by @sivonxay in #117
• Multi-node, multi-GPU data parallel training. by @samwaltonnorwood in #105
• Multi-processing by @mavaylon1 in #133
• Develop by @ilyes319 in #207
• load_foundations support for max_L other than 2 by @bernstei in #273
• print validation error before any training by @bernstei in #288
• update foundations with develop by @ilyes319 in #299
• Ilyes319 patch 3 by @ilyes319 in #305
• Warning on float64 training with PyTorch 2.1 by @ilyes319 in #306
• Foundations by @ilyes319 in #307
• initial torch.compile support (inference only) by @hatemhelal in #300
• Handle a wider range of possible slurm env vars by @bernstei in #332
• Update plot_train.py by @zhubonan in #352
• add note on mp corrections on energies by @chiang-yuan in #342
• Update compile test case to use larger test system by @hatemhelal in #310
• Adding pre-commit checks and github action runners by @hatemhelal in #302
• Add torch.compile compatiblity by @ilyes319 in #354
• Add an option to set the D3 damping function, which defaults to D3(BJ) by @Andrew-S-Rosen in #268
• Use HTTPS for MACE MP checkpoint URLs by @janosh in #318
• Add multi-GPU, data parallelisation, pair repulsion and distance transforms. by @ilyes319 in #359
• Add multi-GPU dataparallel by @ilyes319 in #74
• Add mutli-GPU training, data parrallelisation, pair repulsion, distance transform and other features by @ilyes319 in #363
• Add metadata saving to compiled model and hot fix stress extraction by @ilyes319 in #387
• Fix workflows check by @ilyes319 in #388
• add GitPython to deps by @ilyes319 in #389
• add pylint to pre-commit by @ilyes319 in #391
• fixed readme typos, and commit by @ilyes319 in #399
• make cli scripts importable from python by @alinelena in #398
• Develop by @ilyes319 in #418
• Improve warning for "energy", "forces" key by @ilyes319 in #419
• log errors and handle checkpoint io on rank 0 only by @jharrymoore in #420
• Fix checkpoint for multi-GPU by @ilyes319 in #421
• removed wront argument parsing in preprocess_data by @VondrakMar in #423
• Fix preprocess data and pylint by @ilyes319 in #424
• fix atom e0s being subtracted twice in mace calculator by @RokasEl in #425
• fix atom e0s being subtracted twice in mace calculator by @ilyes319 in #426
• fix bug test set stress key by @ilyes319 in #428

New Contributors

• @samwaltonnorwood made their first contribution in #105
• @mavaylon1 made their first contribution in #133
• @hatemhelal made their first contribution in #300
• @zhubonan made their first contribution in #352
• @Andrew-S-Rosen made their first contribution in #268
• @alinelena made their first contribution in #398
• @VondrakMar made their first contribution in #423
• @RokasEl made their first contribution in #425

Full Changelog: v0.3.4...v0.3.5